We report Gibbs ensemble simulations of the coexistence region of the hard core two-Yukawa fluid with Yukawa parameters chosen to mimic the LennardJones fluid. The phase envelope of the Lennard-Jones fluid is found to be well approximated by that of the Yukawa fluid. The results suggest that theoretical approaches to the hard core two-Yukawa fluid (such as integral equations and perturbation th...

A method is proposed to compute the interfacial free energy of a Lennard-Jones system in contact with a structured wall by molecular dynamics simulation. Both the bulk liquid and bulk face-centered-cubic crystal phase along the (111) orientation are considered. Our approach is based on a thermodynamic integration scheme where first the bulk Lennard-Jones system is reversibly transformed to a st...

In Bartels–Lück [1] we introduced the concept of transfer reducible groups with respect to a family of subgroups. This definition is somewhat technical and recalled as Definition 0.4 below. We showed that groups that are transfer reducible over the family of virtually cyclic subgroups satisfy the Farrell–Jones Conjecture with coefficients in an additive category. For further explanations about ...

A new density-functional theory is developed for representing the structural and thermodynamic properties of Lennard-Jones fluids by unifying the modified fundamental measure theory for the short-range repulsion and the first-order mean-spherical approximation ~FMSA! via the energy route for the attractive part of the intermolecular potential. This theory significantly improves the conventional...

We study the propagation of solitons along the hydrogen bonds of an alpha helix. Modeling the hydrogen and peptide bonds with Lennard-Jones potentials, we show that the solitons can appear spontaneously and have long lifetimes. Remarkably, even if no explicit solution is known for the Lennard-Jones potential, the solitons can be characterized analytically with a good quantitative agreement usin...

Self-assembly of Janus (or `patchy') particles is dependent on the precise interaction between neighbouring particles. Here, orientations two amphiphilic spheres within a dimer in an explicit fluid are studied with high geometric resolution. Molecular dynamics simulations and first-principles energy calculations used hard- soft-sphere Lennard-Jones potentials, temperature hydrophobicity varied....

We explore the pressure versus temperature phase diagram of a system of dimeric Janus nanoparticles using molecular dynamics simulations. Each nanoparticle is modeled as a dumbbell which has one monomer that interacts by a standard Lennard-Jones potential while the other monomer interacts by a core-softened potential. The systems composed by particles interacting only by core-softened potential...